2-(1-phenylethyl)butanedioic acid

C12H14O4 — CID 2837676

IUPAC2-(1-phenylethyl)butanedioic acid
SMILESCC(c1ccccc1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H14O4/c1-8(9-5-3-2-4-6-9)10(12(15)16)7-11(13)14/h2-6,8,10H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyFDXVETHETURZLC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.97
Rot. Bonds5

About 2-(1-phenylethyl)butanedioic acid

2-(1-phenylethyl)butanedioic acid (PubChem CID 2837676) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(1-phenylethyl)butanedioic acid.

Molecular Properties

Compound Name2-(1-phenylethyl)butanedioic acid
PubChem CID2837676
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(1-phenylethyl)butanedioic acid
SMILESCC(c1ccccc1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H14O4/c1-8(9-5-3-2-4-6-9)10(12(15)16)7-11(13)14/h2-6,8,10H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyFDXVETHETURZLC-UHFFFAOYSA-N
XLogP1.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(1-phenylethyl)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethyl)-3-phenylbutanoic acid
CID 69267267
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
(3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid
CID 805106
3-ethyl-4-phenylpentanoic acid
CID 57075927
(2R)-4-(2-iodoanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1117855
(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 93036339
4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
CID 3128931
4-methyl-3-phenylpentanoic acid
CID 3249521
(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
CID 10336874
2-methyl-3-phenylbutanoic acid
CID 29759
(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1125985

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethyl)butanedioic acid?
The IUPAC name of 2-(1-phenylethyl)butanedioic acid (CID 2837676) is 2-(1-phenylethyl)butanedioic acid.
What is the SMILES notation for 2-(1-phenylethyl)butanedioic acid?
The canonical SMILES for 2-(1-phenylethyl)butanedioic acid is CC(c1ccccc1)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-phenylethyl)butanedioic acid?
The InChIKey is FDXVETHETURZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(9-5-3-2-4-6-9)10(12(15)16)7-11(13)14/h2-6,8,10H,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1-phenylethyl)butanedioic acid?
2-(1-phenylethyl)butanedioic acid has a molecular weight of 222.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethyl)butanedioic acid is sourced from PubChem (CID 2837676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).